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BioLiP Library

PDB CCD ID: YTV
Number of entries in BioLiP: 1
Chemical formula: C25 H23 Cl N4 O5
InChI: InChI=1S/C25H23ClN4O5/c1-25(2,34)5-7-35-19-9-15(8-17(26)11-19)20-10-16(21-13-28-24(33)29-22(21)31)14-30(23(20)32)18-4-3-6-27-12-18/h3-4,6,8-14,34H,5,7H2,1-2H3,(H2,28,29,31,33)
InChIKey: JKRQOBZCXCNDAL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(O)CCOc1cc(Cl)cc(c1)C2=CC(=CN(C2=O)c3cccnc3)C4=CNC(=O)NC4=O
OpenEye OEToolkits 2.0.7CC(C)(CCOc1cc(cc(c1)Cl)C2=CC(=CN(C2=O)c3cccnc3)C4=CNC(=O)NC4=O)O
ACDLabs 12.01CC(C)(O)CCOc1cc(cc(Cl)c1)C1=CC(=CN(c2cnccc2)C1=O)C1=CNC(=O)NC1=O
Name:5-{3-[3-chloro-5-(3-hydroxy-3-methylbutoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1H,3H)-dione
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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